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Molecule
Ethanaminium, 2-[2-(Acetyloxy)-1-Oxopropoxy]-N,N,N-Trimethyl-, 1,5-Naphthalenedisulfonate (2:1)
CAS: 55077-30-0 · C20H26NO10S2-
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55077-30-0
- Molecular Formula
- C20H26NO10S2-
- Molecular Mass
- 504.56 g/mol
Identifiers
CAS Registry Number
55077-30-0
SMILES
CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChI Key
HDVYNNVLAIXSFI-UHFFFAOYSA-L
InChI
InChI=1S/C10H20NO4.C10H8O6S2/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-2
Names and Synonyms
- Ethanaminium, 2-[2-(Acetyloxy)-1-Oxopropoxy]-N,N,N-Trimethyl-, 1,5-Naphthalenedisulfonate (2:1) Systematic Name
- Ethanaminium, 2-[2-(acetyloxy)-1-oxopropoxy]-N,N,N-trimethyl-, 1,5-naphthalenedisulfonate (2:1) Synonym
- 1,5-Naphthalenedisulfonic acid, ion(2-), bis[2-[2-(acetyloxy)-1-oxopropoxy]-N,N,N-trimethylethanaminium] Synonym
- TM 723 Synonym
- Aclatonium napadisilate Synonym
- Abovis Synonym
- Aclatonium napadisylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.56 g/mol | CAS Common Chemistry |
| 504.5590000000002 g/mol | RDKit | |
| 504.559 g/mol | RDKit | |
| 504.545 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C(=O)OCC[N+](C)(C)C)C)C.O=S(=O)([O-])C=1C=CC=C2C1C=CC=C2S(=O)(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C10H20NO4.C10H8O6S2/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=HDVYNNVLAIXSFI-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | Ethanaminium, 2-[2-(acetyloxy)-1-oxopropoxy]-N,N,N-trimethyl-, 1,5-naphthalenedisulfonate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.0 Ų | RDKit |
| LogP | 0.8354000000000008 | RDKit |
| 0.8354 | RDKit | |
| Molar Refractivity | 114.96080000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | -1 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 504.10036161190993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 504.56 g/mol. Edit any field — others recompute live.
